GENERAL INFO

Title: 000006877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -554.077177484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2978 -0.0368 -0.0087 0.3002

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0791 -65.5386 -74.4774 5.9623 -0.1015 0.1463

JOB |

Energies

Energy Value Units
SCF Done: -554.077179235 Eh
Zero-point correction 0.184762 Eh
Thermal correction to Energy 0.196289 Eh
Thermal correction to Enthalpy 0.197233 Eh
Thermal correction to Gibbs Free Energy 0.146107 Eh
Sum of electronic and zero-point Energies -553.892417 Eh
Sum of electronic and thermal Energies -553.880890 Eh
Sum of electronic and thermal Enthalpies -553.879946 Eh
Sum of electronic and thermal Free Energies -553.931073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2991 0.0233 0.0118 0.3002

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4712 -66.0574 -74.4843 -5.4051 -0.0067 0.0232

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